CID 21222

Atheroline

Structural Information

Molecular Formula
C19H15NO5
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)O)OC
InChI
InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3
InChIKey
VITQCDLNBVTCJS-UHFFFAOYSA-N
Compound name
5-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

337.09503 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.102306 177.1
[M+Na]+ 360.084248 188.0
[M-H]- 336.087754 181.0
[M+NH4]+ 355.128853 192.5
[M+K]+ 376.058188 184.2
[M+H-H2O]+ 320.092290 168.2
[M+HCOO]- 382.093231 193.7
[M+CH3COO]- 396.108881 214.6
[M+Na-2H]- 358.069696 183.4
[M]+ 337.09448142 184.6
[M]- 337.09557858 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe